5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid

C28H26F3N5O4S — CID 67430281

About 5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid

5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid (PubChem CID 67430281) has the molecular formula C28H26F3N5O4S and a molecular weight of 585.61 g/mol. Its IUPAC name is 5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid
• PubChem CID: 67430281
• Molecular Formula: C28H26F3N5O4S
• Molecular Weight: 585.61 g/mol
• Exact Mass: 585.17
• IUPAC Name: 5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)c3ccc(NC(=O)CCCC(=O)O)cc3)s2)c1
• InChI: InChI=1S/C28H26F3N5O4S/c1-16-12-17(14-20(13-16)35-26-32-11-10-22(36-26)28(29,30)31)21-15-33-25(41-21)27(2,40)18-6-8-19(9-7-18)34-23(37)4-3-5-24(38)39/h6-15,40H,3-5H2,1-2H3,(H,34,37)(H,38,39)(H,32,35,36)
• InChIKey: BPWLMEPFBKKVHE-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 137.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.61
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid?

The IUPAC name of 5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid (CID 67430281) is 5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid?

The canonical SMILES for 5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(C(C)(O)c3ccc(NC(=O)CCCC(=O)O)cc3)s2)c1.

What is the InChIKey of 5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid?

The InChIKey is BPWLMEPFBKKVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O4S/c1-16-12-17(14-20(13-16)35-26-32-11-10-22(36-26)28(29,30)31)21-15-33-25(41-21)27(2,40)18-6-8-19(9-7-18)34-23(37)4-3-5-24(38)39/h6-15,40H,3-5H2,1-2H3,(H,34,37)(H,38,39)(H,32,35,36).

What are the key properties of 5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid?

5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid has a molecular weight of 585.61 g/mol, XLogP of 6.12, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[1-hydroxy-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]ethyl]anilino]-5-oxopentanoic acid is sourced from PubChem (CID 67430281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).